Abstract
A semi-empirical treatment of the calculation on the ZFS parameters of phosphorescent CT complexes is given, based on an extension of the method of Van der Waals and Ter Maten. The procedure is outlined and applied to two complexes, i.e. to DEA/s-triazine and DEA/benzonitrile. Numerical results are given and discussed in the light of the experimental data.
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De Jong, J., Maclean, C. Semi-empirical calculations on the ZFS parameters of phosphorescent charge-transfer complexes. Theoret. Chim. Acta 21, 98–104 (1971). https://doi.org/10.1007/BF00529093
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DOI: https://doi.org/10.1007/BF00529093